2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

C21H17ClN2O3 — CID 134105098

IUPAC2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1ccc2c(c1Cl)CC(c1ccccn1)O2
InChIInChI=1S/C21H17ClN2O3/c22-19-14-11-18(15-7-3-4-10-23-15)27-17(14)9-8-16(19)24-20(25)12-5-1-2-6-13(12)21(24)26/h3-4,7-10,18H,1-2,5-6,11H2
InChIKeyNDMXMNPDPVUIMY-UHFFFAOYSA-N
MW380.83 g/mol
LogP4.16
Rot. Bonds2

About 2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 134105098) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is 2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID134105098
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1ccc2c(c1Cl)CC(c1ccccn1)O2
InChIInChI=1S/C21H17ClN2O3/c22-19-14-11-18(15-7-3-4-10-23-15)27-17(14)9-8-16(19)24-20(25)12-5-1-2-6-13(12)21(24)26/h3-4,7-10,18H,1-2,5-6,11H2
InChIKeyNDMXMNPDPVUIMY-UHFFFAOYSA-N
XLogP4.16
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 134105098) is 2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione is O=C1C2=C(CCCC2)C(=O)N1c1ccc2c(c1Cl)CC(c1ccccn1)O2.
What is the InChIKey of 2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is NDMXMNPDPVUIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c22-19-14-11-18(15-7-3-4-10-23-15)27-17(14)9-8-16(19)24-20(25)12-5-1-2-6-13(12)21(24)26/h3-4,7-10,18H,1-2,5-6,11H2.
What are the key properties of 2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 380.83 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-pyridin-2-yl-2,3-dihydro-1-benzofuran-5-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 134105098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).